Basic information
- CAS
67051-26-7- Standard SMILES
CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC1=O- InChIKey
ZCDHRBAYNFWZBH-UHFFFAOYSA-N- Molecular formula
- C12H18N2O3
- Average molar mass
- 238.28 g/mol
- Monoisotopic mass
- 238.13174244
Names & identifiers
- Preferred name
- Barbituric acid, 5-(2-isopentenyl)-5-isopropyl-
- IUPAC
- 5-(3-methylbut-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
- English name
- 5-(2-Isopentenyl)-5-isopropylbarbituric acid
- Molecular formula
- C12H18N2O3
- Molecular weight
- 238.28
Names & synonyms
BRN 02113735-(2-Isopentenyl)-5-isopropylbarbituric acidBARBITURIC ACID, 5-(2-ISOPENTENYL)-5-ISOPROPYL-67051-26-75-Isopropyl-5-(3-methyl-2-butenyl)barbituric acidDTXSID802173564-24-00-02018 (Beilstein Handbook Reference)RefChem:320692DTXCID80139847CHEMBL468463SCHEMBL4384019SCHEMBL4384021
Show more names
5-(2-Isopentenyl)-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(3-methyl-2-buten-1-yl)-5-(1-methylethyl)-
5-(3-methylbut-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione5-i-propyl-5-(3-methylbut-2-enyl)barbiturate
Database identifiers
- CAS
67051-26-7- PubChem CID
- 49296
- DTXSID
DTXSID80217356- ChEMBL
CHEMBL468463- Nikkaji
- J105.683B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 373
Experimental & physicochemical properties
LogP2.23
Physicochemical properties
- Boiling point
- 380.88 °C · 380.88°C (rough estimate)
- Density
- 1.1343 · 1.1343 (rough estimate)
- refractive index
- 1.476 · 1.4760 (estimate)
- Water Solubility
- 608.8 mg/L · 608.8mg/L(25 ºC)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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